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Home> Encyclopedia >Aldehyde & Ketone & Chinone>Pharmaceutical Intermediates>Organic Intermediate
3-Nitrobenzaldehyde structure
3-Nitrobenzaldehyde structure

3-Nitrobenzaldehyde

Iupac Name:3-nitrobenzaldehyde
CAS No.: 99-61-6
Molecular Weight:151.121
Modify Date.: 2022-11-29 06:04
Introduction: 3-Nitrobenzaldehyde is a benzaldhyde with a nitro group in the meta position. View more+
1. Names and Identifiers
1.1 Name
3-Nitrobenzaldehyde
1.2 Synonyms

3-NITRO BENZALDEHYDE GR 3-NITROBENZALDEHYDE / M-NITROBENZALDEHYDE 3-NITROBENZALDEHYDE FOR SYNTHESIS 3-Nitrobenzenecarboxaldehyde 3-Nitrophenylcarboxaldehyde 5-Nitrobenzaldehyde Benzaldehyde, 3-nitro- Benzaldehyde, m-nitro- m-Nitrobenzaldehyde m-NITROBENZALDEHYDE pure M-Nitrobenzldehyde NSC 5504

1.3 CAS No.
99-61-6
1.4 CID
7449
1.5 EINECS(EC#)
202-772-6
1.6 Molecular Formula
C7H5NO3 (isomer)
1.7 Inchi
InChI=1S/C7H5NO3/c9-5-6-2-1-3-7(4-6)8(10)11/h1-5H
1.8 InChkey
ZETIVVHRRQLWFW-UHFFFAOYSA-N
1.9 Canonical Smiles
C1=CC(=CC(=C1)[N+](=O)[O-])C=O
1.10 Isomers Smiles
C1=CC(=CC(=C1)[N+](=O)[O-])C=O
2. Properties
2.1 Density
16423
2.1 Melting point
56-59℃
2.1 Boiling point
164 C at 23 mm Hg
2.1 Refractive index
1.617
2.1 Flash Point
128.6 °C
2.2 Precise Quality
151.02700
2.2 PSA
62.89000
2.2 logP
1.93050
2.2 Solubility
1.6g/l
2.3 VaporDensity
5.21 (vs air)
2.4 Appearance
Yellow to yellow-brown Granular Powder
2.5 Storage
Air Sensitive. Ambient temperatures.
2.6 Chemical Properties
yellowish to yellow-brown granular powder
2.7 Color/Form
Yellow to yellow-brown
2.8 Water Solubility
Slightly soluble in water.
2.9 Stability
Stable under normal temperatures and pressures.
2.10 StorageTemp
Keep container closed when not in use. Store in a tightly closed container. Store in a cool, dry, well-ventilated area away from incompatible substances.
3. Use and Manufacturing
3.1 GHS Classification
Signal: Warning
GHS Hazard Statements
Aggregated GHS information provided by 137 companies from 12 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Reported as not meeting GHS hazard criteria by 66 of 137 companies. For more detailed information, please visit ECHA C&L website

Of the 11 notification(s) provided by 71 of 137 companies with hazard statement code(s):

H302 (57.75%): Harmful if swallowed [Warning Acute toxicity, oral]
H315 (49.3%): Causes skin irritation [Warning Skin corrosion/irritation]
H319 (49.3%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
H335 (45.07%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
H411 (59.15%): Toxic to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard]

Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown.

Precautionary Statement Codes
P261, P264, P270, P271, P273, P280, P301+P312, P302+P352, P304+P340, P305+P351+P338, P312, P321, P330, P332+P313, P337+P313, P362, P391, P403+P233, P405, and P501
3.2 Methods of Manufacturing
Using benzaldehyde as the raw material, nitrification with potassium nitrate, sodium nitrate or nitric acid in the presence of sulfuric acid can generate m-nitrobenzaldehyde with yields of approximately 80%, 60% and 75%, respectively.?Add sulfuric acid to the reaction kettle, add sodium nitrate while stirring, heat to 70 ℃ to dissolve all, cool to 5 ℃, drop benzaldehyde, 5-10 ℃ after the completion of the reaction, 1h, slowly add the reactant to In crushed ice, stir thoroughly to precipitate completely, filter out the precipitate, wash off the acid with sodium carbonate at 10 ℃, filter dry, wash off with alcohol to remove o-nitro compounds, and dry at low temperature under reduced pressure to obtain this product.
3.3 Purification Methods
Crystallise the aldehyde from water or EtOH/water, then sublime it twice at 2mm pressure at a temperature slightly above its melting point. [Beilstein 7 IV 591.] 3-Nitrobenzaldehyde Preparation Products And Raw materials Preparation Products
3.4 Usage
3-Nitrobenzaldehyde is a benzaldhyde with a nitro group in the meta position.
4. Safety and Handling
4.1 Hazard Codes
Xi
4.1 Risk Statements
R36/37/38
4.1 Safety Statements
S24/25
4.1 Packing Group
Z01
4.1 Hazard Declaration
H315-H319-H335
4.1 RIDADR
25kgs
4.1 Caution Statement
P261-P305 + P351 + P338
4.1 WGK Germany
3
4.1 RTECS
CU7250000
4.1 Sensitive
Air Sensitive
4.2 Specification

The 3-Nitrobenzaldehyde , with the CAS register number 99-61-6, has other names as 3-nitro-benzaldehyd;3 nitrobenzaldehyle;5-nitrobenzaldehyde;benzaldehyde, m-nitro-;benzaldehyde,3-nitro-;m-nitro-benzaldehyd;nitrobenzaldehyde-3;m-nitrobenzaldehyde .

The physical properties of this chemical are as the following:(1)#H bond acceptors:? 4 ; (2)#Freely Rotating Bonds:? 2? ; (3)Polar Surface Area:? 62.89; (4)Index of Refraction:? 1.617? ; (5)Molar Refractivity:? 39.55 cm3? ; (6)Molar Volume:? 112.9 cm3? ; (7)Polarizability:? 15.67× 10-24 cm3? ; (8)Surface Tension:? 55.1 dyne/cm? ; (9)Density:? 1.338 g/cm3? ; (10)Flash Point:? 128.6 °C? ; (11)Enthalpy of Vaporization:? 50.24 kJ/mol? ; (12)Boiling Point:? 264.5 °C at 760 mmHg? ; (13)Vapour Pressure:? 0.00966 mmHg at 25°C .

It is a kind of yellow crystalline solid and it is acicular while separate out of water. Being sensitive to air, it is soluble in mellow wine, ether, chloroform, and acetone while insoluble in water. As for its usage, it is widely used in many fields. First, it could be as the intermediate of organic synthesis, such as pharmaceutics, dying, and surfactant. Second, it could be used to composing the medicines in the pharmaceutic industry, such as iopanoic acid, Nimodipine, nicardipine, nitrendipine, and so on. As for its products category, they are various, including aromatic aldehydes & derivative;benzaldehyde;nicardipine;aldehydes;c7;carbonyl compounds.

Being an irritant chemical to eyes, respiratory system and skin, it may cause inflammation to the skin or other mucous membranes and it will be very harmful if swallowed. Then it is toxic to aquatic organisms and it may cause long-term adverse effects in the aquatic environment. So while dealing with it, we need to very cautious. Wear suitable protective clothing and eye/face protection and if in case of contact with eyes, rinse immediately with plenty of water and seek medical advice. And avoid contacting with skin and eyes. Besides, avoid releasing to the environment and then refer to special instructions/safety data sheet. What's more, do not empty into drains. If you need more safety information, you could refer to the WGK Germany? 3.

What's more, there is a simple way to produce the chemical in the lab. Prepare the raw material of benzaldehyde and then have the process of nitration under the existence of vitriol with nitrate of potash, sodium nitrate or hydrogen nitrate, then you could get the 3-Nitrobenzaldehyde, with the productivity of 80%、60% and 75%.

Its preparation products are including 3-Hydroxybenzaldehyde, 3-Chlorobenzaldehyde, Iopanoic acid, Isopropyl 2-methoxyethyl 1,4-dihydro-2,6-dimethyl-4-(m-nitrophenyl)-3,5-pyridinedicarboxylate, Nicardipine, 3-(3-Nitrophenyl)propionic acid, Ethyl methyl 1,4-dihydro-2,6-dimethyl-4-(meta-nitrophenyl)-3,5-pyridinedicarboxylate , etc. Besides, its raw materials are including Etanol, Ethyl acetate, Sulfuric acid, Dichloromethane, PETROLEUM ETHER, Nitric acid.

Below are the toxicity information of this chemcial:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD intraperitoneal > 500mg/kg (500mg/kg) ? "Summary Tables of Biological Tests," National Research Council Chemical-Biological Coordination Center. Vol. 6, Pg. 144, 1954.
mouse LD50 intravenous 180mg/kg (180mg/kg) ? U.S. Army Armament Research & Development Command, Chemical Systems Laboratory, NIOSH Exchange Chemicals. Vol. NX#02435,

4.3 Toxicity
LD50 orally in Rabbit: 1075 mg/kg
5. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Oral, Category 4

Hazardous to the aquatic environment, long-term (Chronic) - Category Chronic 2

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Warning

Hazard statement(s)

H302 Harmful if swallowed

H411 Toxic to aquatic life with long lasting effects

Precautionary statement(s)
Prevention

P264 Wash ... thoroughly after handling.

P270 Do not eat, drink or smoke when using this product.

P273 Avoid release to the environment.

Response

P301+P312 IF SWALLOWED: Call a POISON CENTER/doctor/\u2026if you feel unwell.

P330 Rinse mouth.

P391 Collect spillage.

Storage

none

Disposal

P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

8. Other Information
8.0 Usage
3-Nitrobenzaldehyde is used in the synthesis of other organic compounds, ranging from pharmaceuticals to plastic additives and intermediate for the processing of perfume and flavoring compounds and in the preparation of certain aniline dyes.
8.1 Storage Conditions
Using benzaldehyde as the raw material, nitrification with potassium nitrate, sodium nitrate or nitric acid in the presence of sulfuric acid can generate m-nitrobenzaldehyde with yields of approximately 80%, 60% and 75%, respectively.?Add sulfuric acid to the reaction kettle, add sodium nitrate while stirring, heat to 70 ℃ to dissolve all, cool to 5 ℃, drop benzaldehyde, 5-10 ℃ after the completion of the reaction, 1h, slowly add the reactant to In crushed ice, stir thoroughly to precipitate completely, filter out the precipitate, wash off the acid with sodium carbonate at 10 ℃, filter dry, wash off with alcohol to remove o-nitro compounds, and dry at low temperature under reduced pressure to obtain this product.
8.2 Mesh Entry Terms
3-nitrobenzaldehyde
8.3 Manufacturing Info
Benzaldehyde, 3-nitro-: ACTIVE
9. Computational chemical data
  • Molecular Weight: 151.121g/mol
  • Molecular Formula: C7H5NO3
  • Compound Is Canonicalized: True
  • XLogP3-AA: null
  • Exact Mass: 151.026943022
  • Monoisotopic Mass: 151.026943022
  • Complexity: 164
  • Rotatable Bond Count: 1
  • Hydrogen Bond Donor Count: 0
  • Hydrogen Bond Acceptor Count: 3
  • Topological Polar Surface Area: 62.9
  • Heavy Atom Count: 11
  • Defined Atom Stereocenter Count: 0
  • Undefined Atom Stereocenter Count: 0
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • Isotope Atom Count: 0
  • Covalently-Bonded Unit Count: 1
  • CACTVS Substructure Key Fingerprint: AAADcYBiMAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHgAEAAAADAihmAIwwIAQQACJAixSwwCCAAAkAgAoiAEAZMoIIDKAlZGAIQBggAAIyYcciACOAAAAQAAAAAAAAACAAAAAAAAAAAAAAA==
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